BBP-20079 Red

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3c(F)cc(F)cc3F)CC2)n1
0.401
Platform Score
2D Structure
BBP-20079
C21H23F3N6 | Exact mass: 416.1936
Key Metrics
-7.0
Vina (kcal/mol)
#2066
Docking Rank
1
Hinge Binder
70
TPSA
416
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2066 of 1,249
Consensus Score0.2020
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight416.45 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.36
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.647
SA Score2.78 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC21H23F3N6
Exact Mass416.1936
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15,v16
Best Source Score0.7291
Best Source Rank#39
Hinge Binder Aminopyrazole DAD
InChIKeyCDLAXCZNAKTYCP-UHFFFAOYSA-N
Filter PassYes